1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea

C35H42F2N10O3 — CID 86567923

IUPAC1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C35H42F2N10O3/c1-3-50-24-17-26(36)25(27(37)18-24)19-47-30(22-9-10-22)21(2)29(45-47)32-42-33(41-28-11-12-38-20-39-28)31(46-13-15-49-16-14-46)34(43-32)44-35(48)40-23-7-5-4-6-8-23/h11-12,17-18,20,22-23H,3-10,13-16,19H2,1-2H3,(H3,38,39,40,41,42,43,44,48)
InChIKeySVWPGHLCWIEHMF-UHFFFAOYSA-N
MW688.78 g/mol
LogP6.08
Rot. Bonds11

About 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea

1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea (PubChem CID 86567923) has the molecular formula C35H42F2N10O3 and a molecular weight of 688.78 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea
PubChem CID86567923
Molecular FormulaC35H42F2N10O3
Molecular Weight688.78 g/mol
Exact Mass688.34
IUPAC Name1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C35H42F2N10O3/c1-3-50-24-17-26(36)25(27(37)18-24)19-47-30(22-9-10-22)21(2)29(45-47)32-42-33(41-28-11-12-38-20-39-28)31(46-13-15-49-16-14-46)34(43-32)44-35(48)40-23-7-5-4-6-8-23/h11-12,17-18,20,22-23H,3-10,13-16,19H2,1-2H3,(H3,38,39,40,41,42,43,44,48)
InChIKeySVWPGHLCWIEHMF-UHFFFAOYSA-N
XLogP6.08
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea (CID 86567923) is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea is CCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(N4CCOCC4)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?
The InChIKey is SVWPGHLCWIEHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N10O3/c1-3-50-24-17-26(36)25(27(37)18-24)19-47-30(22-9-10-22)21(2)29(45-47)32-42-33(41-28-11-12-38-20-39-28)31(46-13-15-49-16-14-46)34(43-32)44-35(48)40-23-7-5-4-6-8-23/h11-12,17-18,20,22-23H,3-10,13-16,19H2,1-2H3,(H3,38,39,40,41,42,43,44,48).
What are the key properties of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?
1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea has a molecular weight of 688.78 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 86567923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).